modified on 19 October 2015 at 14:39 ••• 5,314 views

Release66:1D-RISM

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1D-RISM module in NWChem provide description of solvated systems following one-dimensional reference interaction site of model of Chandler and Anderson. Similar to ab-initio density-functional theory,  1D-RISM can be thought of as an approach where discrete particle representation of solvent degrees of freedom is replaced by average density field. Unlike traditional continuum solvation model, this density based representation is inherently inhomogenous and incorporates specific molecular features of the solvent.
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1D-RISM module in NWChem provide description of solvated systems following one-dimensional reference interaction site of model of Chandler and Anderson. Similar to ab-initio density-functional theory,  1D-RISM can be thought of as an approach where discrete particle representation of solvent degrees of freedom is replaced by average density field. Unlike traditional continuum solvation model, this density based representation is inherently inhomogenous and incorporates specific molecular features of the solvent. In the current implementation, 1D-RISM is not directly coupled to QM calculations but presumed to be use as a post processing step after QM calculations which provide ESP point charges for a given solute geometry
  rism
  rism

Revision as of 15:51, 29 September 2015


1D-RISM module in NWChem provide description of solvated systems following one-dimensional reference interaction site of model of Chandler and Anderson. Similar to ab-initio density-functional theory, 1D-RISM can be thought of as an approach where discrete particle representation of solvent degrees of freedom is replaced by average density field. Unlike traditional continuum solvation model, this density based representation is inherently inhomogenous and incorporates specific molecular features of the solvent. In the current implementation, 1D-RISM is not directly coupled to QM calculations but presumed to be use as a post processing step after QM calculations which provide ESP point charges for a given solute geometry

rism
  [temp <float default 298.15>]
  [closure <hnc|kh>
  [vdw [rule <arithmetic|geometric> ] parameters <filename> ]
end
  • temp - defines temperature of the system with default value of 298.15
  • closure - specifies choice of closure
  • vdw - defines van der waals parameters
    • rule - optional setting that specifies combination rule, defaults to "arithmetic"
    • parameters - points to the file that contains vdw parameters for the system. Example file is shown below (note comments in the file)
#Van der Waals parameters file for RISM 
# name   sigma(Angstrom) epsilon (kj/mol)
C        0.3400E+01  0.3601E+00
H        0.2600E+01  0.0628E-00